! Pwscf input file created with ciftopw.py ! Compound: SrPO4 &control calculation = 'bands' prefix = 'SrPO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8312394653100004 celldm(2) = 1.0580265095729013 celldm(3) = 1.0686303387334313 celldm(4) = 0.2583132520673119 celldm(5) = 0.0815906115681576 celldm(6) = 0.0214659009304301 nat = 24 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 205 0.50000000 0.00000000 0.00000000 1.0 0.47916667 0.00000000 0.00000000 1.0 0.45833333 0.00000000 0.00000000 1.0 0.43750000 0.00000000 0.00000000 1.0 0.41666667 0.00000000 0.00000000 1.0 0.39583333 0.00000000 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